CID 6441619

Ticolubant

Structural Information

Molecular Formula
C23H19Cl2NO3S
SMILES
C1=CC=C(C=C1)CCOC2=C(N=C(C=C2)CSC3=C(C=CC=C3Cl)Cl)/C=C/C(=O)O
InChI
InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)/b12-10+
InChIKey
ZJLFOOWTDISDIO-ZRDIBKRKSA-N
Compound name
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-(2-phenylethoxy)pyridin-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

472
Patents

459.04626 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05354 202.0
[M+Na]+ 482.03548 210.1
[M-H]- 458.03898 208.4
[M+NH4]+ 477.08008 210.5
[M+K]+ 498.00942 201.0
[M+H-H2O]+ 442.04352 193.6
[M+HCOO]- 504.04446 207.4
[M+CH3COO]- 518.06011 225.2
[M+Na-2H]- 480.02093 200.3
[M]+ 459.04571 209.6
[M]- 459.04681 209.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe